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- PDB-3ofn: Structure of four mutant forms of yeast F1 ATPase: alpha-N67I -

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Basic information

Entry
Database: PDB / ID: 3ofn
TitleStructure of four mutant forms of yeast F1 ATPase: alpha-N67I
Components(ATP synthase subunit ...) x 5
KeywordsHYDROLASE / ATP SYNTHASE / ATP PHOSPHATASE / F1F0 ATPASE / ATP SYNTHESIS / ADP / PO4 / MITOCHONDRIA
Function / homology
Function and homology information


mitochondrial proton-transporting ATP synthase, central stalk / mitochondrial proton-transporting ATP synthase, catalytic core / mitochondrial proton-transporting ATP synthase complex / mitochondrial proton-transporting ATP synthase complex, catalytic sector F(1) / mitochondrial nucleoid / proton motive force-driven mitochondrial ATP synthesis / proton motive force-driven ATP synthesis / proton-transporting ATP synthase complex, catalytic core F(1) / H+-transporting two-sector ATPase / proton-transporting ATPase activity, rotational mechanism ...mitochondrial proton-transporting ATP synthase, central stalk / mitochondrial proton-transporting ATP synthase, catalytic core / mitochondrial proton-transporting ATP synthase complex / mitochondrial proton-transporting ATP synthase complex, catalytic sector F(1) / mitochondrial nucleoid / proton motive force-driven mitochondrial ATP synthesis / proton motive force-driven ATP synthesis / proton-transporting ATP synthase complex, catalytic core F(1) / H+-transporting two-sector ATPase / proton-transporting ATPase activity, rotational mechanism / proton-transporting ATP synthase activity, rotational mechanism / ADP binding / mitochondrial intermembrane space / mitochondrial inner membrane / ATP hydrolysis activity / mitochondrion / ATP binding / cytosol
Similarity search - Function
ATP synthase, F1 complex, epsilon subunit superfamily, mitochondrial / ATP Synthase; domain 1 / F0F1 ATP synthase delta/epsilon subunit, N-terminal / ATP synthase, F1 complex, gamma subunit / Atp Synthase Epsilon Chain; Chain: I; / : / Fungal epsilon subunit of F1F0-ATP synthase C-terminal domain / ATP synthase alpha/beta chain, C-terminal domain / Lysin / Thrombin, subunit H - #170 ...ATP synthase, F1 complex, epsilon subunit superfamily, mitochondrial / ATP Synthase; domain 1 / F0F1 ATP synthase delta/epsilon subunit, N-terminal / ATP synthase, F1 complex, gamma subunit / Atp Synthase Epsilon Chain; Chain: I; / : / Fungal epsilon subunit of F1F0-ATP synthase C-terminal domain / ATP synthase alpha/beta chain, C-terminal domain / Lysin / Thrombin, subunit H - #170 / Elongation Factor Tu (Ef-tu); domain 3 - #20 / Pyruvate Kinase; Chain: A, domain 1 / Bovine Mitochondrial F1-ATPase, ATP Synthase Beta Chain; Chain D, domain3 / Bovine Mitochondrial F1-atpase; Atp Synthase Beta Chain; Chain D, domain 3 / ATP synthase, gamma subunit, helix hairpin domain / ATP synthase, F1 complex, epsilon subunit, mitochondrial / ATP synthase, F1 complex, epsilon subunit superfamily, mitochondrial / Mitochondrial ATP synthase epsilon chain / ATP synthase, F1 complex, delta/epsilon subunit / ATP synthase, F1 complex, delta/epsilon subunit, N-terminal / F0F1 ATP synthase delta/epsilon subunit, N-terminal / ATP synthase, Delta/Epsilon chain, beta-sandwich domain / ATP synthase, F1 complex, gamma subunit conserved site / ATP synthase gamma subunit signature. / ATP synthase, F1 complex, beta subunit / ATP synthase, alpha subunit, C-terminal domain superfamily / ATP synthase, F1 complex, gamma subunit / ATP synthase, F1 complex, gamma subunit superfamily / ATP synthase / ATP synthase, alpha subunit, C-terminal / ATP synthase, F1 complex, alpha subunit / ATP synthase, F1 complex, alpha subunit nucleotide-binding domain / ATP synthase alpha/beta chain, C terminal domain / ATPase, F1/V1 complex, beta/alpha subunit, C-terminal / ATP synthase subunit alpha, N-terminal domain-like superfamily / ATPase, F1/V1/A1 complex, alpha/beta subunit, N-terminal domain superfamily / ATPase, F1/V1/A1 complex, alpha/beta subunit, N-terminal domain / ATP synthase alpha/beta family, beta-barrel domain / ATPase, alpha/beta subunit, nucleotide-binding domain, active site / ATP synthase alpha and beta subunits signature. / ATPase, F1/V1/A1 complex, alpha/beta subunit, nucleotide-binding domain / ATP synthase alpha/beta family, nucleotide-binding domain / Elongation Factor Tu (Ef-tu); domain 3 / Helix Hairpins / Thrombin, subunit H / P-loop containing nucleotide triphosphate hydrolases / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / Up-down Bundle / Beta Barrel / Sandwich / P-loop containing nucleoside triphosphate hydrolase / Rossmann fold / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / ATP synthase subunit beta, mitochondrial / ATP synthase subunit alpha, mitochondrial / ATP synthase subunit epsilon, mitochondrial / ATP synthase subunit gamma, mitochondrial / ATP synthase subunit delta, mitochondrial
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Molrep / Resolution: 3.2 Å
AuthorsArsenieva, D. / Symersky, J. / Wang, Y. / Pagadala, V. / Mueller, D.M.
CitationJournal: J.Biol.Chem. / Year: 2010
Title: Crystal structures of mutant forms of the yeast f1 ATPase reveal two modes of uncoupling.
Authors: Arsenieva, D. / Symersky, J. / Wang, Y. / Pagadala, V. / Mueller, D.M.
History
DepositionAug 15, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 15, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP synthase subunit alpha
B: ATP synthase subunit alpha
C: ATP synthase subunit alpha
D: ATP synthase subunit beta
E: ATP synthase subunit beta
F: ATP synthase subunit beta
G: ATP synthase subunit gamma
H: ATP synthase subunit delta
I: ATP synthase subunit epsilon
J: ATP synthase subunit alpha
K: ATP synthase subunit alpha
L: ATP synthase subunit alpha
M: ATP synthase subunit beta
N: ATP synthase subunit beta
O: ATP synthase subunit beta
P: ATP synthase subunit gamma
Q: ATP synthase subunit delta
R: ATP synthase subunit epsilon
S: ATP synthase subunit alpha
T: ATP synthase subunit alpha
U: ATP synthase subunit alpha
V: ATP synthase subunit beta
W: ATP synthase subunit beta
X: ATP synthase subunit beta
Y: ATP synthase subunit gamma
hetero molecules


Theoretical massNumber of molelcules
Total (without water)1,105,44455
Polymers1,097,48725
Non-polymers7,95830
Water0
1
A: ATP synthase subunit alpha
B: ATP synthase subunit alpha
C: ATP synthase subunit alpha
D: ATP synthase subunit beta
E: ATP synthase subunit beta
F: ATP synthase subunit beta
G: ATP synthase subunit gamma
H: ATP synthase subunit delta
I: ATP synthase subunit epsilon
hetero molecules


Theoretical massNumber of molelcules
Total (without water)375,54319
Polymers372,8909
Non-polymers2,65310
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
J: ATP synthase subunit alpha
K: ATP synthase subunit alpha
L: ATP synthase subunit alpha
M: ATP synthase subunit beta
N: ATP synthase subunit beta
O: ATP synthase subunit beta
P: ATP synthase subunit gamma
Q: ATP synthase subunit delta
R: ATP synthase subunit epsilon
hetero molecules


Theoretical massNumber of molelcules
Total (without water)375,54319
Polymers372,8909
Non-polymers2,65310
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
S: ATP synthase subunit alpha
T: ATP synthase subunit alpha
U: ATP synthase subunit alpha
V: ATP synthase subunit beta
W: ATP synthase subunit beta
X: ATP synthase subunit beta
Y: ATP synthase subunit gamma
hetero molecules


Theoretical massNumber of molelcules
Total (without water)354,35917
Polymers351,7067
Non-polymers2,65310
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)112.019, 290.619, 188.465
Angle α, β, γ (deg.)90.00, 102.34, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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ATP synthase subunit ... , 5 types, 25 molecules ABCJKLSTUDEFMNOVWXGPYHQIR

#1: Protein
ATP synthase subunit alpha /


Mass: 55006.457 Da / Num. of mol.: 9 / Fragment: UNP RESIDUES 36-545 / Mutation: N67I
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: ATP1, YBL0827, YBL099W / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast)
References: UniProt: P07251, H+-transporting two-sector ATPase
#2: Protein
ATP synthase subunit beta /


Mass: 52009.965 Da / Num. of mol.: 9 / Fragment: UNP RESIDUES 34-511
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: ATP2, J2041, YJR121W / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast)
References: UniProt: P00830, H+-transporting two-sector ATPase
#3: Protein ATP synthase subunit gamma / / F-ATPase gamma subunit


Mass: 30657.160 Da / Num. of mol.: 3 / Fragment: UNP RESIDUES 34-311
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: ATP3, ATP3a, ATP3b, YBR039W, YBR0408 / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast)
References: UniProt: P38077, H+-transporting two-sector ATPase
#4: Protein ATP synthase subunit delta / / F-ATPase delta subunit


Mass: 14565.385 Da / Num. of mol.: 2 / Fragment: UNP RESIDUES 23-160
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: ATP16, D2935, YD8119.03, YDL004W / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast)
References: UniProt: Q12165, H+-transporting two-sector ATPase
#5: Protein ATP synthase subunit epsilon / / ATPase subunit epsilon


Mass: 6618.359 Da / Num. of mol.: 2 / Fragment: UNP RESIDUES 2-62
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: ATP15, P0345, YPL271W / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast)
References: UniProt: P21306, H+-transporting two-sector ATPase

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Non-polymers , 2 types, 30 molecules

#6: Chemical
ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: Mg

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Details

Compound detailsCHAIN A, J, S: ALPHA SUBUNIT (E) CHAIN B, K, T: ALPHA SUBUNIT (TP) CHAIN C, L, U: ALPHA SUBUNIT (DP) ...CHAIN A, J, S: ALPHA SUBUNIT (E) CHAIN B, K, T: ALPHA SUBUNIT (TP) CHAIN C, L, U: ALPHA SUBUNIT (DP) CHAIN D, M, V: BETA SUBUNIT (DP) CHAIN E, N, W: BETA SUBUNIT (E) CHAIN F, O, X: BETA SUBUNIT (TP) CHAIN G, P, Y: GAMMA SUBUNIT CHAIN H, Q, Z: DELTA SUBUNIT CHAIN I, R, 1: EPSILON SUBUNIT

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

CrystalDensity Matthews: 2.73 Å3/Da / Density % sol: 54.96 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.3
Details: 5.5% PEG 6000, 10% GLYCEROL, 4% METHANOL, 0.05M SODIUM ACETATE, 0.5MM NICKEL SULPHATE, 0.5MM AMP/PNP, 0.025 MM ADP, 2MM MAGNESIUM CHLORIDE, pH 7.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 18, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→50 Å / Num. all: 173078 / Num. obs: 173078 / % possible obs: 91.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 2.1 % / Biso Wilson estimate: 92.5 Å2 / Rsym value: 0.081 / Net I/σ(I): 6.7
Reflection shellResolution: 3.2→3.31 Å / Rsym value: 0.55 / % possible all: 92.6

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Processing

Software
NameVersionClassification
Blu-Icedata collection
MOLREPphasing
REFMAC5.4.0066refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: Molrep
Starting model: PDB ENTRY 2HLD

2hld


Resolution: 3.2→50 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.884 / SU B: 58.611 / SU ML: 0.458 / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.584 / Stereochemistry target values: Engh & Huber
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.
RfactorNum. reflection% reflectionSelection details
Rfree0.27599 3557 2 %RANDOM
Rwork0.2103 ---
all0.2116 173078 --
obs0.2116 173078 91.17 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 97.42 Å2
Baniso -1Baniso -2Baniso -3
1-0.53 Å20 Å2-0.61 Å2
2--1.28 Å20 Å2
3----2.07 Å2
Refine analyzeLuzzati coordinate error free: 0.584 Å
Refinement stepCycle: LAST / Resolution: 3.2→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms70001 0 480 0 70481
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.02271594
X-RAY DIFFRACTIONr_angle_refined_deg1.1641.98697279
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.5159388
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.68624.4992832
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.5851511679
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.29315444
X-RAY DIFFRACTIONr_chiral_restr0.0730.211551
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.02153294
X-RAY DIFFRACTIONr_mcbond_it0.221.546673
X-RAY DIFFRACTIONr_mcangle_it0.426274616
X-RAY DIFFRACTIONr_scbond_it0.663324921
X-RAY DIFFRACTIONr_scangle_it1.1864.522663
LS refinement shellResolution: 3.2→3.279 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.356 239 -
Rwork0.302 12146 -
obs-12146 87.28 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.4146-0.48710.78586.9184-1.06531.7785-0.1025-0.5469-0.09210.41460.1002-0.39170.06250.14610.0023-0.27970.064-0.10890.0095-0.0541-0.410822.6190.93382.5836
22.48560.3969-0.57921.40030.50662.008-0.0749-0.0755-0.17850.0920.00730.16640.1017-0.04190.0676-0.50450.0369-0.0049-0.4175-0.0603-0.411-4.72883.331568.1726
33.9383-0.1969-0.06793.0903-0.15542.5734-0.06650.61210.0527-0.60960.07550.54290.2279-0.5624-0.009-0.3654-0.0287-0.11590.0147-0.1119-0.0791-29.97818.988751.5037
46.3308-0.9213-3.07461.1226-0.47022.3450.0192-0.5264-0.60220.02280.0095-0.41020.25310.1189-0.0287-0.13120.2119-0.1116-0.19750.01420.132536.8185-30.600959.5503
50.75380.5106-0.12441.68460.22782.2897-0.11680.3005-0.4787-0.23780.217-0.13240.45170.0359-0.1002-0.1853-0.00010.0106-0.2133-0.2423-0.012223.4475-31.718932.0677
62.06330.8225-0.06012.6081-0.81032.5132-0.00180.56720.0598-0.6230.04130.28460.0634-0.3714-0.03950.2028-0.1421-0.09850.3732-0.23670.03677.0716-31.99026.2765
74.916-0.4445-0.47247.43273.55534.153-0.0452-0.1343-0.05120.2850.1668-0.4671-0.06860.4644-0.1216-0.538-0.0236-0.038-0.1007-0.1231-0.05753.96416.989155.6119
81.9094-0.0389-0.16282.73140.19810.75090.06160.26840.1473-0.4328-0.0220.0621-0.22130.0248-0.0396-0.2751-0.09010.0577-0.1989-0.1044-0.268536.365323.338736.1484
90.9959-1.04490.64121.60150.13171.6938-0.02860.36280.1833-0.34830.07080.5424-0.201-0.3866-0.04220.3792-0.0151-0.10540.33620.02290.233817.102235.52315.2943
105.9082-1.1995-1.75195.3235-0.42526.561-0.0243-0.75280.19520.6770.137-0.4092-0.54850.6122-0.1127-0.5323-0.0256-0.1031-0.05-0.2216-0.171239.366117.283172.2928
111.99940.576-0.14521.7751-0.17961.42390.058-0.02130.5349-0.08620.06130.0312-0.4596-0.0846-0.1194-0.3739-0.04050.0136-0.2837-0.1159-0.201415.413429.343659.2547
121.22010.79850.06840.6969-0.18433.22230.01390.80910.2898-0.59420.05450.1117-0.4869-0.6694-0.06840.08550.1353-0.04320.30670.05060.2053-7.518533.081238.8019
133.39971.52190.53744.85320.26943.562-0.0749-0.5152-0.59710.59980.3107-0.36450.67520.3004-0.2359-0.13680.1974-0.0895-0.19030.1248-0.162219.727-22.28476.4595
142.04160.8747-0.04031.40030.33451.2226-0.1265-0.0143-0.39510.13810.06590.31720.4351-0.25270.0606-0.2257-0.00230.0279-0.3626-0.0276-0.0703-1.5128-26.902355.8543
152.5267-0.99050.2761.3874-0.30593.8270.10810.7792-0.1311-0.4083-0.1030.5171-0.053-0.676-0.0051-0.038-0.2282-0.1350.153-0.10410.2903-22.4402-27.700333.7951
164.22563.3681-0.63812.9760.58334.1868-0.0463-0.1047-0.6240.16090.0719-0.68750.41360.8381-0.0257-0.32690.1909-0.06140.0071-0.11480.134653.9081-17.743148.2712
171.16250.2239-0.34270.5128-0.25160.7262-0.07910.4013-0.2248-0.31430.0867-0.27670.12350.2415-0.0076-0.2026-0.04780.0822-0.0352-0.2539-0.13241.888-7.700823.3358
181.98680.05510.42040.6174-0.13512.1757-0.16790.58410.1835-0.64840.24910.1718-0.0529-0.1746-0.08120.1018-0.1074-0.06030.2287-0.0089-0.113318.69661.86765.3928
194.5693-0.0483-0.6286.9041-0.01610.1160.0729-0.3394-0.02930.0056-0.0073-0.3649-0.05720.7075-0.0656-0.2663-0.09820.08570.00110.0204-0.207232.4538-102.949171.3395
201.46150.0342-0.38571.8089-0.84662.9301-0.08480.52690.0233-0.42350.1188-0.0063-0.19080.0474-0.034-0.0778-0.13890.1273-0.1479-0.0115-0.275717.19-101.391544.5011
211.73110.21811.41231.7566-0.02841.17690.00710.70630.2842-0.6241-0.00910.6483-0.047-0.47060.00210.6639-0.115-0.05510.7763-0.00610.1877-0.2664-102.621319.1584
221.41540.0103-0.44260.64130.09124.7663-0.0595-0.23580.48790.0296-0.0083-0.098-0.48130.3930.06780.1711-0.16540.006-0.2224-0.24180.000812.871-70.809389.3526
232.08510.0469-0.21681.5018-0.16110.74830.0690.4380.5405-0.0958-0.07030.4439-0.5536-0.52550.00120.2860.17660.01-0.0294-0.07250.2556-15.5869-66.299175.998
240.70190.1139-0.00720.3765-0.35880.3573-0.00880.44560.06-0.2392-0.10120.0208-0.0757-0.48110.10990.52790.1605-0.10310.80250.02830.7861-41.2529-63.102960.0206
255.02680.3619-0.14347.09890.66174.3524-0.1094-0.6802-0.11690.47480.19940.73080.05850.1881-0.09-0.1395-0.00510.1073-0.04940.0669-0.23775.356-109.2908102.593
261.97660.3164-0.55022.7518-0.39692.43150.19980.36810.2202-0.4218-0.0675-0.0396-0.0893-0.2784-0.1323-0.24290.07440.1917-0.20710.0612-0.265-15.9281-122.648984.7164
271.0580.44340.70040.57081.03821.90410.16950.4591-0.031-0.6539-0.1330.58540.2234-0.6269-0.03640.4004-0.0466-0.08020.6416-0.00960.244-38.8305-132.948467.2207
283.3918-1.1696-1.44224.68741.9765.7007-0.0929-0.4742-0.65870.36140.0027-0.63540.28170.77020.0902-0.270.04540.0213-0.07340.1451-0.207120.6666-119.72686.6601
292.81840.2924-1.11362.10070.36472.0129-0.1330.4287-0.431-0.07940.02480.09240.2499-0.15730.1082-0.2162-0.01760.1492-0.2689-0.0377-0.21515.8778-127.942162.5072
300.64370.24740.91291.0513-0.99823.1982-0.13940.49820.010.04820.11470.7001-0.0554-0.51020.02470.3178-0.0247-0.00860.6672-0.19540.4113-14.7494-125.6340.5655
314.0196-1.59590.74376.4172-1.1490.2636-0.01910.07880.69960.2770.0875-0.5623-0.52420.6369-0.06840.0516-0.2950.0585-0.1131-0.1221-0.100628.1833-79.177970.841
320.19130.0735-0.52890.8606-0.25492.00090.03980.42640.49-0.3878-0.06960.0826-0.5353-0.27770.02980.3725-0.0174-0.04290.00940.09460.10677.8915-70.651250.5472
330.5606-0.51710.06470.477-0.05970.0075-0.09120.1812-0.0088-0.375-0.09290.1807-0.1053-0.51450.18420.70520.0591-0.10510.79480.21460.4953-13.4258-65.510630.5936
344.81550.6738-1.99022.5768-0.34982.7091-0.114-0.7998-0.26170.58650.01360.3044-0.44940.15790.10050.0569-0.03360.0520.0007-0.1171-0.0327-0.0908-84.0227104.5557
352.5436-0.4723-0.41551.6846-0.24981.5116-0.1359-0.098-0.06480.0656-0.00650.4807-0.0404-0.58760.1424-0.007900.1865-0.077-0.14730.2092-25.8911-91.024592.5147
360.55320.12161.17170.02670.25772.4821-0.02730.3422-0.023-0.33190.42910.33480.2617-0.1321-0.40180.3105-0.0202-0.01450.7276-0.11120.9746-44.8826-97.115969.5193
372.2085-0.0173-0.41999.37191.8632.13570.0119-0.2624-0.07960.705-0.2061-0.09690.1614-0.0620.19420.2035-0.1035-0.1016-0.02030.035-0.344429.3629-35.2599183.7268
382.18120.65990.28852.0226-0.03131.68810.1309-0.1643-0.23640.3089-0.1152-0.36490.22930.1578-0.0156-0.21020.0398-0.1626-0.3028-0.0177-0.262347.6616-21.7673163.1357
393.20730.92-0.22762.2025-0.8970.9944-0.02020.6902-0.2105-0.50170.0802-0.4899-0.00560.3726-0.06-0.13920.06270.02680.045-0.05890.073967.8423-13.063141.733
404.45711.1286-1.69012.6665-0.21320.75810.008-0.075-0.05060.4770.04930.47460.1592-0.2922-0.0573-0.0887-0.09960.1390.1107-0.111-0.199-5.4135-33.2689161.0536
411.59170.00940.28111.73870.29251.7274-0.00080.09610.0499-0.1241-0.06540.37770.1022-0.38290.0662-0.3122-0.06620.0273-0.1507-0.126-0.29020.9218-31.7709130.9628
422.4168-0.04910.6443.6298-0.13512.84020.01130.662-0.032-0.5011-0.0949-0.0320.12260.10940.08360.0658-0.0389-0.0240.0736-0.0329-0.290210.0767-27.6187102.2551
432.0934-2.81461.12714.0629-0.55423.9219-0.007-0.2018-0.59650.49930.13120.16660.1904-0.0693-0.12430.3015-0.24330.0758-0.01440.17130.023912.6066-70.156168.2431
441.8492-0.595-0.16381.13570.4221.055-0.1176-0.0333-0.30220.18480.077-0.20010.31040.14460.04050.231-0.1002-0.107-0.27780.02450.095734.8917-73.3525147.2986
452.61380.8035-0.54160.73080.52121.0898-0.00820.23760.2402-0.2746-0.0106-0.7014-0.13140.44760.01890.3753-0.05490.04970.1175-0.00680.363855.0717-73.1363123.7712
466.89651.3871.50271.2753-0.33580.7360.1427-0.7626-0.21360.9081-0.1515-0.21610.5379-0.14980.00880.4514-0.0612-0.09210.03480.2124-0.032730.5691-60.4825181.2788
471.5161-0.44940.48412.0398-0.49030.72360.00920.0498-0.3444-0.0263-0.0255-0.54930.32050.45970.01640.20230.0373-0.2074-0.06930.02580.199853.6833-55.3659165.0885
482.57872.8327-3.97843.1116-4.37026.1378-0.61451.22010.7077-0.00350.6670.5426-1.03760.381-0.05250.44440.2536-0.17390.8451-0.06650.800270.4222-38.1634147.7507
492.172-0.54362.72586.7328-0.79674.44430.0712-0.31120.06440.8124-0.01750.34140.0668-0.3897-0.0537-0.0679-0.02010.1612-0.0155-0.1266-0.371613.0889-20.9429173.3152
500.5090.64560.1562.2622-0.27951.6876-0.0222-0.13540.17240.0597-0.09860.0202-0.1015-0.17890.1208-0.31990.0309-0.0132-0.2897-0.1183-0.408421.5393-9.2484147.2381
511.80730.99450.57812.5325-0.58884.0316-0.17520.3537-0.0575-0.59380.1382-0.35990.0210.20660.037-0.18020.00840.036-0.165-0.0072-0.252932.3525-1.2125120.2015
521.5686-0.4256-0.95928.98450.231.36340.1114-0.2716-0.1820.32180.05460.43160.2441-0.4732-0.166-0.0071-0.2790.11540.11350.0388-0.0917-6.8242-57.0214156.8058
530.19380.0620.31760.85810.09731.2724-0.0248-0.0656-0.3733-0.0886-0.020.15470.336-0.41860.04490.008-0.19380.031-0.1548-0.1019-0.05117.156-62.6359131.9025
542.1258-0.0639-0.00882.6453-0.20493.0936-0.1060.428-0.0584-0.2653-0.0433-0.4323-0.09180.24320.14930.0647-0.15920.0483-0.1373-0.1796-0.136127.5655-57.7305109.6977
556.393-2.60836.56531.3967-1.95738.4783-0.25240.33330.6671-0.2897-0.02110.116-0.2375-0.08150.2735-0.1185-0.0639-0.016-0.07310.0422-0.10825.6875-1.180634.6665
564.29620.31081.05841.62660.59912.8492-0.0447-0.48750.33490.0521-0.10290.0751-0.282-0.05180.1476-0.1237-0.0214-0.0329-0.0331-0.0751-0.2736-30.56315.563.0731
576.76470.97294.25040.24650.68984.67080.21090.7456-0.5083-0.42040.30310.47820.1892-0.2759-0.5140.2077-0.0903-0.04850.3176-0.21480.3189-15.6051-94.760455.1606
580.88920.04940.09352.00530.87062.127-0.1469-0.22280.3296-0.14910.13480.0096-0.17740.20510.01210.3013-0.0327-0.11220.6732-0.0460.5944-52.4018-105.884920.9868
594.18510.7826-5.71080.4439-1.4838.3717-0.0674-0.2299-0.0974-0.1497-0.2107-0.23650.17710.72340.27810.0557-0.0592-0.0005-0.0227-0.0490.007735.956-37.0225133.5809
604.83572.4326-4.09641.2237-2.06073.47010.0785-0.04170.68740.0260.394-0.4082-0.50170.7508-0.47250.4511-0.0070.02470.54740.02560.398959.9903-28.8939100.9927
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A26 - 97
2X-RAY DIFFRACTION2A98 - 382
3X-RAY DIFFRACTION3A383 - 510
4X-RAY DIFFRACTION4B25 - 97
5X-RAY DIFFRACTION5B98 - 382
6X-RAY DIFFRACTION6B383 - 510
7X-RAY DIFFRACTION7C26 - 97
8X-RAY DIFFRACTION8C98 - 382
9X-RAY DIFFRACTION9C383 - 509
10X-RAY DIFFRACTION10D6 - 82
11X-RAY DIFFRACTION11D83 - 357
12X-RAY DIFFRACTION12D358 - 475
13X-RAY DIFFRACTION13E7 - 82
14X-RAY DIFFRACTION14E83 - 357
15X-RAY DIFFRACTION15E358 - 475
16X-RAY DIFFRACTION16F7 - 82
17X-RAY DIFFRACTION17F83 - 357
18X-RAY DIFFRACTION18F358 - 475
19X-RAY DIFFRACTION19J26 - 97
20X-RAY DIFFRACTION20J98 - 382
21X-RAY DIFFRACTION21J383 - 509
22X-RAY DIFFRACTION22K21 - 97
23X-RAY DIFFRACTION23K98 - 382
24X-RAY DIFFRACTION24K383 - 507
25X-RAY DIFFRACTION25L26 - 97
26X-RAY DIFFRACTION26L98 - 382
27X-RAY DIFFRACTION27L383 - 509
28X-RAY DIFFRACTION28M7 - 82
29X-RAY DIFFRACTION29M83 - 357
30X-RAY DIFFRACTION30M358 - 466
31X-RAY DIFFRACTION31N8 - 82
32X-RAY DIFFRACTION32N83 - 357
33X-RAY DIFFRACTION33N358 - 475
34X-RAY DIFFRACTION34O7 - 82
35X-RAY DIFFRACTION35O83 - 357
36X-RAY DIFFRACTION36O358 - 475
37X-RAY DIFFRACTION37S27 - 97
38X-RAY DIFFRACTION38S98 - 382
39X-RAY DIFFRACTION39S383 - 510
40X-RAY DIFFRACTION40T25 - 97
41X-RAY DIFFRACTION41T98 - 382
42X-RAY DIFFRACTION42T383 - 510
43X-RAY DIFFRACTION43U26 - 97
44X-RAY DIFFRACTION44U98 - 382
45X-RAY DIFFRACTION45U383 - 510
46X-RAY DIFFRACTION46V7 - 82
47X-RAY DIFFRACTION47V83 - 357
48X-RAY DIFFRACTION48V358 - 381
49X-RAY DIFFRACTION49W8 - 82
50X-RAY DIFFRACTION50W83 - 357
51X-RAY DIFFRACTION51W358 - 475
52X-RAY DIFFRACTION52X7 - 82
53X-RAY DIFFRACTION53X83 - 357
54X-RAY DIFFRACTION54X358 - 475
55X-RAY DIFFRACTION55G1 - 25
56X-RAY DIFFRACTION55G234 - 276
57X-RAY DIFFRACTION56G26 - 233
58X-RAY DIFFRACTION56H10 - 136
59X-RAY DIFFRACTION56I4 - 61
60X-RAY DIFFRACTION57P1 - 25
61X-RAY DIFFRACTION57P234 - 276
62X-RAY DIFFRACTION58P26 - 233
63X-RAY DIFFRACTION58Q11 - 136
64X-RAY DIFFRACTION58R4 - 61
65X-RAY DIFFRACTION59Y1 - 25
66X-RAY DIFFRACTION59Y234 - 276
67X-RAY DIFFRACTION60Y26 - 233

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